4-(4-chlorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide

• ChemBase编号: 709958
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: n1c(noc1C)CN(C(=O)CCCc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C15H18ClN3O2/c1-11-17-14(18-21-11)10-19(2)15(20)5-3-4-12-6-8-13(16)9-7-12/h6-9H,3-5,10H2,1-2H3
• InChIKey: JNFUAOLLXPDYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9278638
• LogD (pH = 7.4): 2.9278638
• Log P: 2.9278638
• 摩尔折射率: 82.1681 cm^3
• 极化性: 30.956482 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6